# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7f3ff9e3-1b57-4d0c-a90b-0cfb76afcbf6/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for GaTe / C2/m (12) / materials id 542812](https://mdr.nims.go.jp/datasets/e943e0f4-baae-4089-875a-4422ff9df3c6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  72</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 367.498300     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ga Te   1.0    17.1807297900000009    0.0000000000000000    0.2588913800000000     0.0000000000000000    4.0973952400000000    0.0000000000000000    -2.7417332399999998    0.0000000000000000   10.0944167999999994 Ga Te  12  12Direct   0.6370994300000000  0.5000000000000000  0.9190917000000000   0.8629005700000000  0.0000000000000000  0.0809083000000000   0.7416471600000001  0.5000000000000000  0.8010823100000000   0.7583528400000000  0.0000000000000000  0.1989176900000000   0.5635622400000000  0.0000000000000000  0.5831765400000000   0.9364377600000000  0.5000000000000000  0.4168234600000000   0.1370994300000000  0.0000000000000000  0.9190917000000000   0.3629005700000000  0.5000000000000000  0.0809083000000000   0.2416471600000000  0.0000000000000000  0.8010823100000000   0.2583528400000000  0.5000000000000000  0.1989176900000000   0.0635622400000000  0.5000000000000000  0.5831765400000000   0.4364377600000000  0.0000000000000000  0.4168234600000000   0.6576552200000000  0.5000000000000000  0.5513823799999999   0.8423447800000000  0.0000000000000000  0.4486176200000000   0.6566047600000000  0.5000000000000000  0.1776018700000000   0.8433952400000000  0.0000000000000000  0.8223981300000001   0.5390640300000000  0.0000000000000000  0.8274699200000000   0.9609359700000000  0.5000000000000000  0.1725300800000000   0.1576552200000000  0.0000000000000000  0.5513823799999999   0.3423447800000000  0.5000000000000000  0.4486176200000000   0.1566047600000000  0.0000000000000000  0.1776018700000000   0.3433952400000000  0.5000000000000000  0.8223981300000001   0.0390640300000000  0.5000000000000000  0.8274699200000000   0.4609359700000000  0.0000000000000000  0.1725300800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     1     5     2 0.000 0.000 0.000